data_SKT # _chem_comp.id SKT _chem_comp.name "(3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H16 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-14 _chem_comp.pdbx_modified_date 2016-02-19 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 320.294 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SKT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5FAL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal SKT C01 C1 C 0 1 N N N -10.289 7.566 -24.226 4.090 -0.728 0.269 C01 SKT 1 SKT C02 C2 C 0 1 N N N -11.025 6.754 -24.985 4.779 0.377 0.077 C02 SKT 2 SKT C03 C3 C 0 1 N N R -11.693 5.566 -24.427 4.168 1.748 0.056 C03 SKT 3 SKT C04 C4 C 0 1 N N R -11.975 5.766 -22.930 2.778 1.715 0.695 C04 SKT 4 SKT C05 C5 C 0 1 N N R -10.613 6.045 -22.294 1.980 0.567 0.065 C05 SKT 5 SKT C06 C6 C 0 1 N N N -10.044 7.373 -22.789 2.608 -0.758 0.501 C06 SKT 6 SKT C07 C7 C 0 1 N N N -9.614 8.797 -24.800 4.815 -2.007 0.250 C07 SKT 7 SKT O08 O1 O 0 1 N N N -9.807 9.006 -26.042 6.016 -2.022 0.065 O08 SKT 8 SKT O09 O2 O 0 1 N N N -8.933 9.498 -23.995 4.147 -3.162 0.437 O09 SKT 9 SKT O10 O3 O 0 1 N N N -10.852 4.468 -24.647 4.056 2.197 -1.296 O10 SKT 10 SKT O11 O4 O 0 1 N N N -12.674 4.676 -22.377 2.109 2.954 0.454 O11 SKT 11 SKT O12 O5 O 0 1 N N N -10.755 6.188 -20.861 0.623 0.624 0.510 O12 SKT 12 SKT C13 C8 C 0 1 N N N -10.612 5.081 -20.080 -0.320 0.159 -0.336 C13 SKT 13 SKT C14 C9 C 0 1 N N N -11.296 5.151 -18.777 -1.686 0.186 0.042 C14 SKT 14 SKT C15 C10 C 0 1 N N N -11.116 4.147 -17.899 -2.630 -0.280 -0.805 C15 SKT 15 SKT C16 C11 C 0 1 Y N N -11.766 4.039 -16.613 -4.046 -0.252 -0.414 C16 SKT 16 SKT O17 O6 O 0 1 N N N -9.977 4.111 -20.508 0.003 -0.283 -1.422 O17 SKT 17 SKT C18 C12 C 0 1 Y N N -11.813 2.776 -16.017 -5.027 -0.734 -1.290 C18 SKT 18 SKT C19 C13 C 0 1 Y N N -12.448 2.591 -14.807 -6.352 -0.706 -0.918 C19 SKT 19 SKT C20 C14 C 0 1 Y N N -13.043 3.682 -14.175 -6.718 -0.200 0.324 C20 SKT 20 SKT C21 C15 C 0 1 Y N N -13.019 4.951 -14.768 -5.748 0.280 1.197 C21 SKT 21 SKT C22 C16 C 0 1 Y N N -12.394 5.116 -15.989 -4.420 0.251 0.838 C22 SKT 22 SKT O23 O7 O 0 1 N N N -13.688 3.553 -12.962 -8.026 -0.174 0.685 O23 SKT 23 SKT H6 H1 H 0 1 N N N -11.134 6.973 -26.037 5.845 0.293 -0.074 H6 SKT 24 SKT H5 H2 H 0 1 N N N -12.653 5.417 -24.942 4.804 2.436 0.612 H5 SKT 25 SKT H4 H3 H 0 1 N N N -12.584 6.676 -22.826 2.872 1.553 1.769 H4 SKT 26 SKT H3 H4 H 0 1 N N N -9.916 5.229 -22.538 2.012 0.651 -1.021 H3 SKT 27 SKT H1 H5 H 0 1 N N N -8.959 7.386 -22.607 2.169 -1.573 -0.075 H1 SKT 28 SKT H2 H6 H 0 1 N N N -10.519 8.194 -22.233 2.411 -0.920 1.561 H2 SKT 29 SKT H7 H7 H 0 1 N N N -8.563 10.241 -24.457 4.666 -3.978 0.416 H7 SKT 30 SKT H8 H8 H 0 1 N N N -11.257 3.683 -24.297 4.902 2.253 -1.763 H8 SKT 31 SKT H9 H9 H 0 1 N N N -12.830 4.835 -21.453 2.568 3.726 0.813 H9 SKT 32 SKT H10 H10 H 0 1 N N N -11.929 5.991 -18.531 -1.972 0.579 1.006 H10 SKT 33 SKT H11 H11 H 0 1 N N N -10.431 3.360 -18.178 -2.344 -0.673 -1.769 H11 SKT 34 SKT H12 H12 H 0 1 N N N -11.347 1.935 -16.509 -4.743 -1.128 -2.255 H12 SKT 35 SKT H13 H13 H 0 1 N N N -12.484 1.611 -14.354 -7.109 -1.077 -1.593 H13 SKT 36 SKT H14 H14 H 0 1 N N N -13.484 5.792 -14.276 -6.038 0.673 2.161 H14 SKT 37 SKT H15 H15 H 0 1 N N N -12.392 6.086 -16.463 -3.667 0.620 1.519 H15 SKT 38 SKT H16 H16 H 0 1 N N N -14.027 4.398 -12.692 -8.324 -0.972 1.142 H16 SKT 39 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal SKT O08 C07 DOUB N N 1 SKT C02 C03 SING N N 2 SKT C02 C01 DOUB N N 3 SKT C07 C01 SING N N 4 SKT C07 O09 SING N N 5 SKT O10 C03 SING N N 6 SKT C03 C04 SING N N 7 SKT C01 C06 SING N N 8 SKT C04 O11 SING N N 9 SKT C04 C05 SING N N 10 SKT C06 C05 SING N N 11 SKT C05 O12 SING N N 12 SKT O12 C13 SING N N 13 SKT O17 C13 DOUB N N 14 SKT C13 C14 SING N N 15 SKT C14 C15 DOUB N E 16 SKT C15 C16 SING N N 17 SKT C16 C18 DOUB Y N 18 SKT C16 C22 SING Y N 19 SKT C18 C19 SING Y N 20 SKT C22 C21 DOUB Y N 21 SKT C19 C20 DOUB Y N 22 SKT C21 C20 SING Y N 23 SKT C20 O23 SING N N 24 SKT C02 H6 SING N N 25 SKT C03 H5 SING N N 26 SKT C04 H4 SING N N 27 SKT C05 H3 SING N N 28 SKT C06 H1 SING N N 29 SKT C06 H2 SING N N 30 SKT O09 H7 SING N N 31 SKT O10 H8 SING N N 32 SKT O11 H9 SING N N 33 SKT C14 H10 SING N N 34 SKT C15 H11 SING N N 35 SKT C18 H12 SING N N 36 SKT C19 H13 SING N N 37 SKT C21 H14 SING N N 38 SKT C22 H15 SING N N 39 SKT O23 H16 SING N N 40 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor SKT InChI InChI 1.03 "InChI=1S/C16H16O7/c17-11-4-1-9(2-5-11)3-6-14(19)23-13-8-10(16(21)22)7-12(18)15(13)20/h1-7,12-13,15,17-18,20H,8H2,(H,21,22)/b6-3+/t12-,13-,15-/m1/s1" SKT InChIKey InChI 1.03 GVECSFFLZYNEBO-PDXJTRCTSA-N SKT SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1C=C(C[C@@H](OC(=O)\C=C\c2ccc(O)cc2)[C@@H]1O)C(O)=O" SKT SMILES CACTVS 3.385 "O[CH]1C=C(C[CH](OC(=O)C=Cc2ccc(O)cc2)[CH]1O)C(O)=O" SKT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1/C=C/C(=O)O[C@@H]2CC(=C[C@H]([C@H]2O)O)C(=O)O)O" SKT SMILES "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C=CC(=O)OC2CC(=CC(C2O)O)C(=O)O)O" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier SKT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(3~{R},4~{R},5~{R})-5-[(~{E})-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3,4-bis(oxidanyl)cyclohexene-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SKT "Create component" 2015-12-14 RCSB SKT "Initial release" 2016-02-24 RCSB #